16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one

C17H19N5O3 — CID 162666784

IUPAC16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one
SMILESCNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCO2
InChIInChI=1S/C17H19N5O3/c1-18-14-13-15-21-16(20-14)25-8-3-2-7-24-12-6-4-5-11(9-12)10-22(15)17(23)19-13/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,23)(H,18,20,21)
InChIKeyBEGGDEBFOQWGAK-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.76
Rot. Bonds1

About 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one

16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one (PubChem CID 162666784) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one.

Molecular Properties

Compound Name16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one
PubChem CID162666784
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one
SMILESCNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCO2
InChIInChI=1S/C17H19N5O3/c1-18-14-13-15-21-16(20-14)25-8-3-2-7-24-12-6-4-5-11(9-12)10-22(15)17(23)19-13/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,23)(H,18,20,21)
InChIKeyBEGGDEBFOQWGAK-UHFFFAOYSA-N
XLogP1.76
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one?
The IUPAC name of 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one (CID 162666784) is 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one.
What is the SMILES notation for 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one?
The canonical SMILES for 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one is CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCO2.
What is the InChIKey of 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one?
The InChIKey is BEGGDEBFOQWGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-18-14-13-15-21-16(20-14)25-8-3-2-7-24-12-6-4-5-11(9-12)10-22(15)17(23)19-13/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,23)(H,18,20,21).
What are the key properties of 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one?
16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one has a molecular weight of 341.37 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(methylamino)-8,13-dioxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,20-hexaen-19-one is sourced from PubChem (CID 162666784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).